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Operations.
Matrix Representations
Mois I. Aroyo
Universidad del Pais Vasco, Bilbao, Spain
Crystallographic Symmetry
Operations.
Matrix Representations
I. Symmetry operations
1.1 Matrix formalism
1.2 Geometric interpretation
Exercises
Definition: A mapping of a set A into a set B is a relation such that for each element a A there is
a unique element b B which is assigned to a. The element b is called the image of a.
linear/matrix translation
part column part
combination of isometries:
inverse isometries:
Matrix formalism: 4x4 matrices
augmented
matrices:
point X point X :
4x4 matrices: general formulae
point X point X :
isometry transformation
rotation angle
Geometric meaning of (W , w )
W information
Texto
(b) axis or normal direction :
(b1) rotations:
=
(b2) roto-inversions:
reflections:
Geometric meaning of (W , w )
W information
det(Z):
x non-parallel to
Geometric meaning of (W , w )
w -information
(B1) t/k = 0:
(B2) t/k 0:
EXERCISES
(iv) The geometrical meaning of (A, a), (B, b), (C, c) and (D, d)
Problem 1.4.1, p.10
SOLUTION
Problem 1.4.1, p.10
SOLUTION
Problem 1.4.1, p.10
SOLUTION
Problem 1.4.1, p.10
SOLUTION
ITA description:
(A, a): screw rotation 21
screw rotation axis x,x,1/4 2(1/2,1/2,0) x,x,1/4
(B, b): rotation 3
rotation axis x,x,x 3- x,x,x
Problem 1.4.1, p.10
SOLUTION
ITA description:
(C, c): screw rotation 42
screw rotation axis x,0,1/2 4+(1/2,0,0) x,0,1/2
Problem 1.4.2, p.11
Consider the General position triplets
(i)
p
r "xa (yb (zc"
e written in the following coordinate system consists of two parts, a linear part and a shift
his section, the 3-dimensional
relations between thespace
of origin. primed
The #3 ! and unprimed
3$ matrix P of the linear part and the #3 ! 1$
ntities are treated. column matrix p, containing the components of the shift vector p,
he general (a, b, transformation
c), origin O: define
(affinethetransformation)
point transformation
X(x, y, z) uniquely. of the It is represented by the symbol
dinate system consists of two(P,parts, p). a linear part and a shift
srigin. The #3
of direct ! 3$ matrix
space
p, (or
( P, pP)of the linear
(i) The partpart
linear and implies
the #3 ! 1$
a change of orientation or length or
mnofmatrix
es a plane containing
a set ofthe components
both of the basisof the shift a,
vectors b, c, p,
vector i.e.
ne the transformation
t space or(athe b ! ! uniquely. It is represented
! coordinates
c ), origin O: point & &X(x
by&
the
! symbol
! !
)
p).
ciprocal space
, , #a , b , c $ " , y
#a, b,
, zc$P
# &
)es:The linear part implies a change of orientation or length or P11 P12 P13
of the basis(i) vectors
linear part: change
a, b, c, i.e. of orientation " or#a,length $ '
b, c$% P21 P22 P23 (
of a point in direct space
#a
s of reciprocal
& & &
, b , space
c $ " #a, b, c$P P31 P32 P33
# &
direction in direct space P11 P12 P13 " #P11 a ( P21 b ( P31 c,
of a shift vector from $ ' P12 a ( P22 b ( P32 c,
& " #a, b, c$ % P 21 P 22 P 23 (
new origin O
P31 P32 P33 P13 a ( P23 b ( P33 c$"
of an inverse origin
n O & to origin O, with " #P11 a (For P21ab pure c, transformation, the shift vector p is zero and the
( P31linear
(ii) origin shift bysymbol (P, o). p(p1,p2,p3):
a shift isvector
part of a symmetry P 12 a ( P b ( P32 c,
22 determinant
The of P, det#P$, should be positive. If det#P$ is
direct space P13 a ( negative,
P23 b (aPright-handed
c$" origin O
33the coordinate
has system is transformed into a
#4 ! 1$ column O =O
matrix of +left-handed
p one (or vice versa).
coordinates (p1If,pdet#P$ " 0, the new basis vectors
2,p3) in
aofpure linear
a point in transformation,
direct space are the shift vector
linearly p is zero
dependent andand dothenot form a complete coordinate
bol is (P, o). system. the old coordinate system
of basis from a, b to a , b . This implies a change in the coordinate
Fig. 5.1.3.1. General affine transformation,
# # consisting of a shift of origin
ontrast to all quantities mentioned above,the point
fromthe X# from x, y to x , y .
O tocomponents of a p with components p1 and p2 and a change
O by a shift vector
tion vector r or the coordinates of a ofpoint
basisXfrom
in direct a , b# . This implies a change in the coordinates o
a, b to space
#
Transformation
, z depend also on the shiftof
of the coordinates
the point
the origin X from
in direct x,of
space. aThe
y to xpoint
# #
,y. X(x,y,z):
eral (affine) transformation is given byAlso, the inverse matrices of P and p are needed. They are
"1
! #$ ! $ Q ! P
Also, the inverse matrices of P and p are needed. They are
x x
" #% " %
# y & ! Q# y & $ q and with Q ! P"1
z# z and q ! "P "1 p!
! $
Q11 x $ Q12 y $ Q13 z $ q1
" The matrix q
% consists of the
q components
! "P "1
p! of the negative shift ve
! # Q21 x $ Q22 y $qQwhich
23 z $ qrefer
2 &! to the coordinate system a , b , c , i.e.
# # #
The matrix q consists of the components of the negative shift vector
Q31 x $ Q32 y $q Qwhich
33 z $ refer
q3 to the coordinate
q ! q a#system
$ q b#a$# q# c# !#
, b , c , i.e.
1 2 3
of pointspecial cases by
X is transformed O , p).
(P, theApplying
old basis(Q, q) to a,
vectors theb,basis
c with origin
vectors a# , Ob# ,are obtained.
c# #and the origin
O #
, For
the a
old two-dimensional
basis vectors a, b, transformation
c with origin O of
are a and
obtained. b #
, s
! $ elements ! # of $ Q are set as follows: 1
x For a two-dimensional
x transformation of a# andQ33b# ! , some
-origin
r# ! %a,shift:
b, c&PQ# y & ! %a Q#13, b#!
elements , c#Q
 y!# &Q31
of ! Q! Q 32 ! set
are 0. as follows: Q33 ! 1 and
z Q13The ! Qquantities
23 !
which transform in the same way as the b
z# Q31 ! Q32 ! 0.
vectors a, b, c arewhich
The quantities calledtransform
covariantinquantities
the sameand wayareaswritten as
the basis
-change of basis : matrices.
vectors They
a, b, c areare:
called covariant quantities and are written as row
n this case, r ! r , i.e. the position vector is invariant, although
#
matrices.
he basis vectors and the components arethe
Theyindices
Miller
transformed.
are:
For a of a plane (or a set of planes), (hkl), in di
pure
hift of origin, i.e. P ! Q ! I, the transformed
space
the position
and
Miller indices of a rplane
vector #
(or a set of planes), (hkl), in direc
! 1
= . (5.3.13)
Transformation
This shape of equation of symmetry
(5.3.10 ) facilitatesoperations
the formulation(W,w):
but not the actual
calculation. For the latter, the forms 5.3.11 or 5.3.12 are more appropriate.
point
point
image point
image point
X X !
(W,w )
old coordinates
!!! ! !! !! !!!!!!!!!!!!! !!! !!!!!!!!! x
x !! !! ! !! ! !
!!
!! ! !! ! !! ! old coordinates
! !
!!! !!!! !!! !!!!
(P,p) (P,p)
(W ! , w ! ) ...........
new coordinates
!!
! !! !! !!!!!
!!
x ! ! ! ! !! ! !!!!!!!!!!!!!!
!! !!! !!!!!!!!!!!!! x !
..... ....
............ new coordinates
Fig. 5.3.3 Diagram of mapping of mappings.
Mapping of mappings
(W,w)=(P,p)-1(W,w)(P,p)
Matrix formalism: 4x4 matrices
augmented matrices:
EXERCISES
u=0.20; v=0.34
Problem 2.2.1, p.15
Structure 2: Space group I41/amd, No. 141
origin choice 2
at 2/m at 0,-1/4,1/8 from 4m2
a=6.6164 A c=6.015 A
Origin 2 description x = x - p
0, 0.0167, 0.198
Problem 2.2.1 p.15 SOLUTION
primitive basis
description
x = P-1x
Problem 2.2.2, p.15
Coordinate transformation
Problem 2.2.2, p.16
Questions:
(i) Display the relation between the new and the old
basis.
(ii) Which is the crystal system of the new unit cell?
(iii) Construct the transformation matrix P and the
corresponding 4x4 augmented matrix.
(iv) Determine the ratio of the new and old unit cell
volumes.
(v) New coordinate-system description of the structure.
Problem 2.2.2 p.16 SOLUTION
CaF2
Comparison: structure -XOF
structures
lattice
c/a=1.414
parameters
atomic coordinates
CaF2
-XOF